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Dehydrogenation of N 2 H X (X = 2 − 4) by nitrogen atoms: Thermochemical and kinetics
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10.1063/1.4830099
/content/aip/journal/jcp/139/19/10.1063/1.4830099
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/19/10.1063/1.4830099

Figures

Image of FIG. 1.
FIG. 1.

Structure of the saddle points for the reaction paths to optimized with BB1K/aTZ method.

Image of FIG. 2.
FIG. 2.

Adiabatic energy profile (kcal/mol) for the stationary points involved in the reactions described in to calculated with the CCSD(T)/CBS//BB1K/aTZ approach. The results for the reaction through ( ) are from a previous work. 10

Image of FIG. 3.
FIG. 3.

and , in kcal/mol, for the and reaction paths in + system calculated with BB1K/aTZ. The values of ‡ and Δ were corrected with the CCSD(T)/CBS//BB1K/aTZ results.

Image of FIG. 4.
FIG. 4.

and , in kcal/mol, for the , , and reaction paths in + system. The values of ‡ and Δ were corrected with the CCSD(T)/CBS//BB1K/aTZ results.

Image of FIG. 5.
FIG. 5.

and , in kcal/mol, for the , , and reaction paths in + system. The zero energy is set at the - + reactant. The values of ‡ and Δ were corrected with the CCSD(T)/CBS//BB1K/aTZ results.

Tables

Generic image for table
Table I.

Thermochemistry (kcal/mol) of the + + system for the and reaction paths. The calculations were carried out using the aTZ basis set, except when specified. a

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Table II.

Thermochemistry (kcal/mol) for the three reaction paths of the + system. The calculations were carried out using the aTZ basis set, except when specified. a

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Table III.

Thermochemistry (kcal/mol) of the + + system for the , , and reaction paths. The calculations were carried out using the aTZ basis set, except when specified. a

Generic image for table
Table IV.

Rate constants (cm3 molecule−1 s−1) for and reaction paths in + system.

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Table V.

Rate constants (cm3 molecule−1 s−1) for , , and reaction paths in + system.

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Table VI.

Rate constants (cm3 molecule−1 s−1) for , , and reaction paths in + system.

Generic image for table
Table VII.

Three-parameters Arrhenius equation for the reaction paths to . The units for and are cm3 molecule−1 s−1 and kcal/mol, respectively.

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/content/aip/journal/jcp/139/19/10.1063/1.4830099
2013-11-15
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dehydrogenation of N2HX (X = 2 − 4) by nitrogen atoms: Thermochemical and kinetics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/19/10.1063/1.4830099
10.1063/1.4830099
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